2-Methyl-1,3-benzoxazole-6-carboxylic acid

HCID 18475689

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 13452-14-7
Standard-SMILES: Cc1nc2ccc(C(=O)O)cc2o1
InChIKey: GFYDDTFAVDJJAI-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-1,3-benzoxazole-6-carboxylic acid
IUPAC: 2-methyl-1,3-benzoxazole-6-carboxylic acid
Englischer Name: 2-Methyl-1,3-benzoxazole-6-carboxylic acid
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

2-methyl-1,3-benzoxazole-6-carboxylic acid13452-14-7DTXSID30594220RefChem:262872DTXCID90544983815-178-22-methylbenzo[d]oxazole-6-carboxylic acidMFCD07787266C9H7NO32-METHYLBENZOXAZOLE-6-CARBOXYLIC ACID6-BENZOXAZOLECARBOXYLIC ACID, 2-METHYL-SCHEMBL703616

Weitere Namen anzeigen

1,2-Ethanediamine,5-phenyl-Benzenepropanoicacid,7-methyl-β-oxo-,ethylester

2-Methylbenzo[d]oxazole-6-carboxylicacidCHEMBL4125730SCHEMBL29784106GFYDDTFAVDJJAI-UHFFFAOYSA-NAKOS0051464412-methyl-6-benzoxazole carboxylic acid2-Methyl-benzoxazole-6-carboxylic AcidAB42954

Datenbank-Bezeichner

CAS: 13452-14-7
PubChem CID: 18475689
DTXSID: DTXSID30594220
ChEMBL: CHEMBL4125730
EC Number: 815-178-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 230 °C · >230°C (dec.)
Siedepunkt: 353.5 · 353.5±15.0 °C(Predicted)
Dichte: 1.38 · 1.380±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly, Heated), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 3.68 · 3.68±0.30(Predicted)
Farbe: Pale Beige
InChI: 1S/C9H7NO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey: GFYDDTFAVDJJAI-UHFFFAOYSA-N
SMILES: Cc1nc2ccc(cc2o1)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934999090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-1,3-benzoxazole-6-carboxylic Acid is used in the synthesis of orexin 1 receptor antagonists, used in the treatment of obesity. Also used in the synthesis of novel benzoxazole amides as novel enhancers of HIV-1 protease inhibitors.